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Theoretical and Computational Chemistry

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tight binding

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5 results in Keywords: tight binding

Materials Science

Tuning Valley Degeneracy with Band Inversion

Michael Y. Toriyama, Madison K. Brod, Lidia C. Gomes, Ferdaushi A. Bipasha, Badih A. Assaf, Elif Ertekin, G. Jeffrey Snyder

Version 1 posted 08 September 2021

684

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Theoretical and Computational Chemistry

A Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods

Sebastian Ehlert, Marcel Stahn, Sebastian Spicher, Stefan Grimme

Version 1 posted 10 May 2021

1,626

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1

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Theoretical and Computational Chemistry

Machine learned calibrations to high-throughput molecular excited state calculations

Shomik Verma, Miguel Rivera, David O. Scanlon, Aron Walsh

Version 2 posted 01 March 2022

612

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Theoretical and Computational Chemistry

Excited-state properties for extended systems: Efficient hybrid density functional methods.

Anna-Sophia Hehn, Beliz Sertcan, Fabian Belleflamme, Sergey K. Chulkov, Matthew B. Watkins, Jürg Hutter

Version 1 posted 14 February 2022

1,044

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Theoretical and Computational Chemistry

High throughput tight binding calculation of electronic HOMO-LUMO gaps and its prediction for natural compounds

Version 2 posted 10 April 2025

130

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